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Chemical ID: 6313729
Chemical ID:
6313729
Name [?]:
4-benzoyl-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCOCCO)O
InChi [?]:
InChI=1/C21H20N2O7/c24-10-12-30-11-9-22-18(15-7-4-8-16(13-15)23(28)29)17(20(26)21(22)27)19(25)14-5-2-1-3-6-14/h1-8,13,18,24,26H,9-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,17,3,5,16,18,24,28,25,27,20,4,15,19,9,14,7,10,11,13,21,29,8,30,12,22,23,26/E:(2,3)(5,6)(28,29)/CRV:23.5/rA:30cCCCCCCCOCCCONCCCCCCCN+OO-CCOCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;d9;s10;d11;s11;s9s13;s14;s15;d16;s17;d18;d15s19;s19;d21;s21;s13;s24;s25;s26;s27;s28;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O7 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.79815 |
Area: | 620.634 |
Solvation: | -11.7177 |
Coulombic: | -79.3454 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 412.393 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 2.07 |
LogP (Chemaxon): | 1.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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